(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride

C20H27ClN4O3 — CID 120918188

IUPAC(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1(n3cccn3)CCNCC1)CC2.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-26-17-12-15-4-11-23(14-16(15)13-18(17)27-2)19(25)20(5-8-21-9-6-20)24-10-3-7-22-24;/h3,7,10,12-13,21H,4-6,8-9,11,14H2,1-2H3;1H
InChIKeyYOEPCZWCAPKDEY-UHFFFAOYSA-N
MW406.91 g/mol
LogP1.99
Rot. Bonds4

About (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride (PubChem CID 120918188) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
PubChem CID120918188
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
SMILESCOc1cc2c(cc1OC)CN(C(=O)C1(n3cccn3)CCNCC1)CC2.Cl
InChIInChI=1S/C20H26N4O3.ClH/c1-26-17-12-15-4-11-23(14-16(15)13-18(17)27-2)19(25)20(5-8-21-9-6-20)24-10-3-7-22-24;/h3,7,10,12-13,21H,4-6,8-9,11,14H2,1-2H3;1H
InChIKeyYOEPCZWCAPKDEY-UHFFFAOYSA-N
XLogP1.99
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)piperidin-4-yl]methanone;hydrochloride
CID 120617142
morpholin-4-yl-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120917128
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylethanone;hydrochloride
CID 119679792
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-4-yl]-3,5-bis(methylsulfanyl)-1,2-thiazole-4-carboxamide
CID 3837323
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyrazol-1-ylphenyl)ethanone
CID 46472618
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
[4-(methoxymethyl)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120931342
(5-tert-butyl-2,3-dihydroindol-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120929976
6-azaspiro[3.4]octan-6-yl-(4-pyrazol-1-ylpiperidin-4-yl)methanone
CID 120933196
(3-methyl-3-phenylpiperidin-1-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120932921
[4-(2,5-dimethylphenoxy)piperidin-1-yl]-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride
CID 120927660
4-(4-pyrazol-1-ylpiperidine-4-carbonyl)piperazine-1-sulfonamide;hydrochloride
CID 120920971

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
The IUPAC name of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride (CID 120918188) is (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride.
What is the SMILES notation for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
The canonical SMILES for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride is COc1cc2c(cc1OC)CN(C(=O)C1(n3cccn3)CCNCC1)CC2.Cl.
What is the InChIKey of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
The InChIKey is YOEPCZWCAPKDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.ClH/c1-26-17-12-15-4-11-23(14-16(15)13-18(17)27-2)19(25)20(5-8-21-9-6-20)24-10-3-7-22-24;/h3,7,10,12-13,21H,4-6,8-9,11,14H2,1-2H3;1H.
What are the key properties of (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride?
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-pyrazol-1-ylpiperidin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 120918188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).